5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1H-imidazole

• ChemBase编号: 579125
• 分子式: C23H24N4
• 平均质量: 356.46346
• 单一同位素质量: 356.20009679
• SMILES: c1(c2n(cnc2c2ccccc2)C[C@@H]2[C@@H]3C4(CC4)[C@H](C=C3)C2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1n(cnc1c1ccccc1)C[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C23H24N4/c1-26-13-18(12-25-26)22-21(16-5-3-2-4-6-16)24-15-27(22)14-17-11-19-7-8-20(17)23(19)9-10-23/h2-8,12-13,15,17,19-20H,9-11,14H2,1H3/t17-,19-,20-/m1/s1
• InChIKey: FKJSWHYKDJNFJM-MISYRCLQSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1H-imidazole
• IUPAC传统名: 5-(1-methylpyrazol-4-yl)-4-phenyl-1-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]imidazole
• 别名: 1-methyl-4-{4-phenyl-1-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]-1H-imidazol-5-yl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.511305
• LogD (pH = 7.4): 3.6459675
• Log P: 3.6480596
• 摩尔折射率: 119.3679 cm^3
• 极化性: 43.627277 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.11
• LOG S: -5.31
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4